Project detail

AB-INITIO STUDY OF MAGNETIC PROPERTIES AND SUBSTRATE ADSORPTION OF PARAMAGNETIC MOLECULES

Duration: 01.03.2021 — 28.02.2022

Funding resources

Brno University of Technology - Vnitřní projekty VUT

- whole funder (2021-01-01 - 2022-12-31)

On the project

I propose a theoretical study of the magnetic properties of several Co- and Mn-based paramagnetic molecules, and their binding on graphene, SiC, gold, and other selected substrates by ab-initio methods such as density functional theory (DFT) and complete active space self-consistent field (CASSCF). By obtaining the magnetic anisotropy, magnetic exchange, and binding energies on substrates, the magnetic properties of the moecules will be predicted, which will be compared with experimental results performed in our group. The studied systems are interesting candidates for next-generation devices.

Mark

CEITEC-J-21-7508

Default language

Czech

People responsible

Neugebauer Petr, doc. Dr. Ing., Ph.D. - fellow researcher
Navarro Giraldo Jorge Andres, Mgr. - principal person responsible

Units

Central European Institute of Technology BUT
- (2021-01-01 - 2021-12-31)
Magneto-Optical and THz Spectroscopy
- (2021-01-01 - 2021-12-31)

Results

NAVARRO GIRALDO, J.; HRUBÝ, J.; VAVREČKOVÁ, Š.; FELLNER, O.F.; HAVLÍČEK, L.; HENRY, D.; DE SILVA, S.; HERCHEL, R.; BARTOŠ, M.; ŠALITROŠ, I.; SANTANA, V.; BARBARA, P.; NEMEC, I.; NEUGEBAUER, P. Tetracoordinate Co(ii) complexes with semi-coordination as stable single-ion magnets for deposition on graphene. Physical Chemistry Chemical Physics, 2023, vol. 25, no. 43, p. 29516-29530. ISSN: 1463-9084.
Detail

Responsibility: Navarro Giraldo Jorge Andres, Mgr.